3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C28H35Cl2N3O2S2 — CID 18789240

IUPAC3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCSCC1=C(C(=O)OCCCc2ccccc2)C(c2ccc(Cl)c(Cl)c2)N=C(SC)N1
InChIInChI=1S/C28H35Cl2N3O2S2/c1-4-33(5-2)15-17-37-19-24-25(27(34)35-16-9-12-20-10-7-6-8-11-20)26(32-28(31-24)36-3)21-13-14-22(29)23(30)18-21/h6-8,10-11,13-14,18,26H,4-5,9,12,15-17,19H2,1-3H3,(H,31,32)
InChIKeyXYIPUADSYBMIHR-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.86
Rot. Bonds13

About 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18789240) has the molecular formula C28H35Cl2N3O2S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18789240
Molecular FormulaC28H35Cl2N3O2S2
Molecular Weight580.65 g/mol
Exact Mass579.15
IUPAC Name3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCSCC1=C(C(=O)OCCCc2ccccc2)C(c2ccc(Cl)c(Cl)c2)N=C(SC)N1
InChIInChI=1S/C28H35Cl2N3O2S2/c1-4-33(5-2)15-17-37-19-24-25(27(34)35-16-9-12-20-10-7-6-8-11-20)26(32-28(31-24)36-3)21-13-14-22(29)23(30)18-21/h6-8,10-11,13-14,18,26H,4-5,9,12,15-17,19H2,1-3H3,(H,31,32)
InChIKeyXYIPUADSYBMIHR-UHFFFAOYSA-N
XLogP6.86
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 18789240) is 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCN(CC)CCSCC1=C(C(=O)OCCCc2ccccc2)C(c2ccc(Cl)c(Cl)c2)N=C(SC)N1.
What is the InChIKey of 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XYIPUADSYBMIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2S2/c1-4-33(5-2)15-17-37-19-24-25(27(34)35-16-9-12-20-10-7-6-8-11-20)26(32-28(31-24)36-3)21-13-14-22(29)23(30)18-21/h6-8,10-11,13-14,18,26H,4-5,9,12,15-17,19H2,1-3H3,(H,31,32).
What are the key properties of 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18789240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).